The molecular structure and potential energy function of the ground state of BH2 molecule

The density function (B3P86) method with relativistic effective core potential has been used to optimize the structure of the ground state of BH2,BH2+ and BH2- molecules or ions,which are angular H-B-H, whose equilibrium nuclear distance and dissociation energy respectively are RBH=RBH=0.11899nm,RHH=0.21514nmand 7.752eV; RBH=RBH=0.12896nm,RHH=0.14223nm; RBH=RBH=0.12037nm,RHH=0.21087nm. The analytic potential energy function of the ground state of BH2(2A′) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters,dissociation energy and force constants,which is successfully used for describing the equilibrium geometry of BH2(2A′).